4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H22N2O3 — CID 68572913

IUPAC4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccccc1-c1c(CO)cc2n(c1=O)CC1CNCC2C1
InChIInChI=1S/C19H22N2O3/c1-24-17-5-3-2-4-15(17)18-14(11-22)7-16-13-6-12(8-20-9-13)10-21(16)19(18)23/h2-5,7,12-13,20,22H,6,8-11H2,1H3
InChIKeyBYHZOVVFGGVBKM-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.72
Rot. Bonds3

About 4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 68572913) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID68572913
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccccc1-c1c(CO)cc2n(c1=O)CC1CNCC2C1
InChIInChI=1S/C19H22N2O3/c1-24-17-5-3-2-4-15(17)18-14(11-22)7-16-13-6-12(8-20-9-13)10-21(16)19(18)23/h2-5,7,12-13,20,22H,6,8-11H2,1H3
InChIKeyBYHZOVVFGGVBKM-UHFFFAOYSA-N
XLogP1.72
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 68572913) is 4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccccc1-c1c(CO)cc2n(c1=O)CC1CNCC2C1.
What is the InChIKey of 4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is BYHZOVVFGGVBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-24-17-5-3-2-4-15(17)18-14(11-22)7-16-13-6-12(8-20-9-13)10-21(16)19(18)23/h2-5,7,12-13,20,22H,6,8-11H2,1H3.
What are the key properties of 4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 326.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 68572913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).